4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid

C20H28O3 — CID 143474728

IUPAC4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid
SMILESC=C(Oc1ccc(CC(C)CC)cc1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H28O3/c1-4-14(2)13-16-5-11-19(12-6-16)23-15(3)17-7-9-18(10-8-17)20(21)22/h5-6,11-12,14,17-18H,3-4,7-10,13H2,1-2H3,(H,21,22)
InChIKeyNQRCDANMXMCYKY-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.06
Rot. Bonds7

About 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid

4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid (PubChem CID 143474728) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid
PubChem CID143474728
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid
SMILESC=C(Oc1ccc(CC(C)CC)cc1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H28O3/c1-4-14(2)13-16-5-11-19(12-6-16)23-15(3)17-7-9-18(10-8-17)20(21)22/h5-6,11-12,14,17-18H,3-4,7-10,13H2,1-2H3,(H,21,22)
InChIKeyNQRCDANMXMCYKY-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334679
4-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]cyclohexane-1-carboxylic acid
CID 122032281
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate
CID 170864830
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
ethane;formaldehyde;1-methoxy-4-[(2S)-2-methylbutyl]benzene
CID 171097729
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate
CID 23597760
4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 155329104
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid (CID 143474728) is 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid is C=C(Oc1ccc(CC(C)CC)cc1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid?
The InChIKey is NQRCDANMXMCYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-4-14(2)13-16-5-11-19(12-6-16)23-15(3)17-7-9-18(10-8-17)20(21)22/h5-6,11-12,14,17-18H,3-4,7-10,13H2,1-2H3,(H,21,22).
What are the key properties of 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid?
4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-methylbutyl)phenoxy]ethenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143474728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).